FGG_366tripeptide Phe-Gly-Gly, neutral, COOH and NH2 endingsFrom Dataset: Set of 5 small peptides containing aromatic side chain including set P26 Dataset reference: Valdes, H.; Pluháčková, K.; Pitoňák, M.; Řezáč, J. and Hobza, P. Phys. Chem. Chem. Phys., 2008, 10, 2747–2757 Optimization level: MP2/cc-pVTZ (RI (Resolution of Identity approximation)) Tags: 1 h-bond, NH-O Structure:
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O -1.902000 1.592000 0.373000 C -3.032000 1.852000 0.027000 O -3.612000 3.052000 0.225000 H -2.953000 3.598000 0.679000 C -3.976000 0.909000 -0.692000 H -4.189000 1.321000 -1.676000 H -4.908000 0.877000 -0.132000 N -3.429000 -0.412000 -0.806000 H -2.672000 -0.557000 -1.468000 C -3.345000 -1.157000 0.338000 O -3.988000 -0.914000 1.350000 C -2.306000 -2.265000 0.261000 H -2.341000 -2.777000 -0.699000 H -2.478000 -2.968000 1.069000 N -0.996000 -1.660000 0.412000 H -0.662000 -1.385000 1.328000 C -0.403000 -1.014000 -0.613000 O -0.805000 -1.058000 -1.779000 C 0.852000 -0.250000 -0.232000 N 0.800000 0.139000 1.173000 H 1.710000 0.482000 1.460000 H 0.140000 0.903000 1.281000 H 0.904000 0.594000 -0.925000 C 2.066000 -1.156000 -0.481000 H 1.985000 -2.026000 0.172000 H 2.022000 -1.499000 -1.516000 C 3.351000 -0.426000 -0.220000 C 4.034000 -0.580000 0.989000 H 3.653000 -1.277000 1.726000 C 5.197000 0.143000 1.250000 H 5.716000 0.008000 2.190000 C 5.693000 1.032000 0.300000 H 6.597000 1.591000 0.498000 C 5.021000 1.193000 -0.912000 H 5.405000 1.876000 -1.657000 C 3.859000 0.470000 -1.167000 H 3.342000 0.593000 -2.111000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS (cc-pVTZ to cc-pVQZ extrapolation at MP2 level, CCSD(T) correction in 6-31G* basis set) | no | cc-pVTZ to cc-pVQZ extrapolation at MP2 level, CCSD(T) correction in 6-31G* basis set | -0.53 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.15 |
| SCS-MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation, SCS scaling factors: 6/5 and 1/3) | no | cc-pVTZ to cc-pVQZ extrapolation, SCS scaling factors: 6/5 and 1/3 | -0.93 |
| MP3/CBS (cc-pVTZ to cc-pVQZ extrapolation at MP2 level, MP3 correction in 6-31G* basis set) | no | cc-pVTZ to cc-pVQZ extrapolation at MP2 level, MP3 correction in 6-31G* basis set | -1.15 |
| SCC-DFTB-D | no | 1.12 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 0.23 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 0.22 |
| DFT TPSS/6-311++G(3df,3pd) | no | -1.89 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 0.89 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -2.88 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -0.33 | |
| DFT BH&H/6-311++G(d,p) | no | 0.38 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 0.33 |